N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine

C13H20BrFN2 — CID 103775462

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C13H20BrFN2/c1-10(16-7-4-8-17(2)3)12-6-5-11(15)9-13(12)14/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyISVRYMBOBQUSMT-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.19
Rot. Bonds6

About N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 103775462) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID103775462
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C13H20BrFN2/c1-10(16-7-4-8-17(2)3)12-6-5-11(15)9-13(12)14/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyISVRYMBOBQUSMT-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 103775939
N-[1-(2,4-dibromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 60781144
1-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 102613571
4-[2-[1-(2-bromo-4-fluorophenyl)ethylamino]ethyl]phenol
CID 103779130
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
1-(2-bromo-4-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106259760
2-N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103778387
1-(2-bromo-4-fluorophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 106043231
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 114068412

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 103775462) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine is CC(NCCCN(C)C)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ISVRYMBOBQUSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-10(16-7-4-8-17(2)3)12-6-5-11(15)9-13(12)14/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 103775462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).